Ocaperidone

Base Information

• Chemical Name: Ocaperidone
• CAS No.: 129029-23-8
• Molecular Formula: C₂₄H₂₅FN₄O₂
• Molecular Weight: 420.487
• UNII: 26HUS7139V
• DSSTox Substance ID: DTXSID10156042
• Nikkaji Number: J458.187C
• Wikipedia: Ocaperidone
• Wikidata: Q15633971
• NCI Thesaurus Code: C76441
• Pharos Ligand ID: LNDYNNH98RQV
• Metabolomics Workbench ID: 149689
• ChEMBL ID: CHEMBL2104619
• Mol file: 129029-23-8.mol

Synonyms:(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-2,9-dimethyl-4H-pyrido(1,2-a)pyrimidin-4-one;ocaperidone;R 79598;R-79598

Chemical Property of Ocaperidone

Chemical Property:

• Vapor Pressure: 8.36E-14mmHg at 25°C
• Melting Point: 180.0 to 184.0 °C
• Boiling Point: 588°Cat760mmHg
• Flash Point: 309.4°C
• PSA: 63.64000
• Density: 1.34g/cm³
• LogP: 3.95160
• Storage Temp.: 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 420.19615422
• Heavy Atom Count: 31
• Complexity: 856

Purity/Quality:

99% ^*data from raw suppliers

Ocaperidone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
• Recent EU Clinical Trials: A Phase 3, Randomized, Double-Blind, Trial of Pamrevlumab (FG-3019) or Placebo in Combination with Systemic Corticosteroids in Ambulatory Subjects with Duchenne Muscular Dystrophy (DMD)
• Uses: Antipsychotic.

Technology Process of Ocaperidone

There total 2 articles about Ocaperidone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

(Z)-3-[2-[4-[(2,4-difluorophenyl)(hydroxyimino)methyl]-1-piperidinyl]ethyl]-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one + toluene (108-88-3,15644-74-3,16713-13-6) → ocaperidone (129029-23-8)

Guidance literature:

With potassium hydroxide; In water;

Reference yield:

3-(2-bromoethyl)-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one + 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride (84163-13-3) + 4-methyl-2-pentanone (108-10-1) → ocaperidone (129029-23-8)

Guidance literature:

With potassium iodide; sodium carbonate;

upstream raw materials:

toluene

6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride

4-methyl-2-pentanone

Refernces